# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28426908
_cell_length_b   6.49221878
_cell_length_c   36.76449434
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti42 Nb14'
_cell_volume   2454.68164241
_cell_formula_units_Z   14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti1  1  0.214364  0.399754  0.489396  1
  Ti  Ti2  1  0.245978  0.775882  0.453101  1
  Ti  Ti3  1  0.627049  0.684589  0.445484  1
  Ti  Ti4  1  0.726835  0.907762  0.503002  1
  Ti  Ti5  1  0.745030  0.272702  0.460689  1
  Ti  Ti6  1  0.106537  0.157223  0.442033  1
  Ti  Ti7  1  0.151674  0.043895  0.511338  1
  Ti  Ti8  1  0.246456  0.710530  0.531218  1
  Ti  Ti9  1  0.432535  0.640279  0.483252  1
  Ti  Ti10  1  0.644756  0.560916  0.514911  1
  Ti  Ti11  1  0.739257  0.228756  0.538823  1
  Ti  Ti12  1  0.929419  0.143115  0.490767  1
  Ti  Ti13  1  0.168453  -0.019012  0.587407  1
  Ti  Ti14  1  0.232311  0.319675  0.562102  1
  Ti  Ti15  1  0.435102  0.521563  0.552525  1
  Ti  Ti16  1  0.670710  0.527569  0.584733  1
  Ti  Ti17  1  0.766884  0.917957  0.583081  1
  Ti  Ti18  1  0.959772  0.020650  0.556331  1
  Ti  Ti19  1  0.232534  0.621904  0.606072  1
  Ti  Ti20  1  0.271064  0.289129  0.637389  1
  Ti  Ti21  1  0.480924  0.388668  0.615790  1
  Ti  Ti22  1  0.685658  0.216546  0.631450  1
  Ti  Ti23  1  0.756339  0.762059  0.643865  1
  Ti  Ti24  1  -0.005468  0.836110  0.627296  1
  Ti  Ti25  1  0.144341  0.611730  0.677676  1
  Ti  Ti26  1  0.198722  0.949244  0.662143  1
  Ti  Ti27  1  0.497361  0.227078  0.681464  1
  Ti  Ti28  1  0.689519  0.031834  0.696490  1
  Ti  Ti29  1  0.710203  0.465806  0.691677  1
  Ti  Ti30  1  0.895617  0.727013  0.695317  1
  Ti  Ti31  1  0.269638  0.265693  0.706072  1
  Ti  Ti32  1  0.229195  0.907704  0.735543  1
  Ti  Ti33  1  0.461138  0.079571  0.746917  1
  Ti  Ti34  1  0.702631  0.835204  0.753078  1
  Ti  Ti35  1  0.677824  0.260759  0.753139  1
  Ti  Ti36  1  0.860281  0.554161  0.752222  1
  Ti  Ti37  1  0.240428  0.264793  0.774519  1
  Ti  Ti38  1  0.108871  0.578491  0.741755  1
  Ti  Ti39  1  0.308643  0.952727  0.805439  1
  Ti  Ti40  1  0.798884  0.566893  0.811058  1
  Ti  Ti41  1  0.601503  0.025460  0.807580  1
  Ti  Ti42  1  0.109441  0.587670  0.805447  1
  Nb  Nb43  1  0.948579  0.673033  0.453110  1
  Nb  Nb44  1  0.454450  0.183580  0.448634  1
  Nb  Nb45  1  -0.035374  0.618773  0.512304  1
  Nb  Nb46  1  0.459533  0.121243  0.507666  1
  Nb  Nb47  1  -0.035366  0.494453  0.570062  1
  Nb  Nb48  1  0.473690  -0.003992  0.564750  1
  Nb  Nb49  1  0.954602  0.344933  0.626029  1
  Nb  Nb50  1  0.464310  0.869955  0.622370  1
  Nb  Nb51  1  -0.036164  0.204550  0.682030  1
  Nb  Nb52  1  0.465282  0.721868  0.678285  1
  Nb  Nb53  1  -0.034135  0.092995  0.741851  1
  Nb  Nb54  1  0.459392  0.607439  0.736598  1
  Nb  Nb55  1  0.956715  0.059513  0.800907  1
  Nb  Nb56  1  0.469027  0.524610  0.795321  1
